N-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine

C12H14N6O2 — CID 126840196

IUPACN-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NCc1cn(C2CCC2)nn1
InChIInChI=1S/C12H14N6O2/c19-18(20)11-5-2-6-13-12(11)14-7-9-8-17(16-15-9)10-3-1-4-10/h2,5-6,8,10H,1,3-4,7H2,(H,13,14)
InChIKeyREQQMVYSNBCQBR-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.92
Rot. Bonds5

About N-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine

N-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine (PubChem CID 126840196) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine
PubChem CID126840196
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC NameN-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NCc1cn(C2CCC2)nn1
InChIInChI=1S/C12H14N6O2/c19-18(20)11-5-2-6-13-12(11)14-7-9-8-17(16-15-9)10-3-1-4-10/h2,5-6,8,10H,1,3-4,7H2,(H,13,14)
InChIKeyREQQMVYSNBCQBR-UHFFFAOYSA-N
XLogP1.92
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672
3-nitro-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
CID 114111440
N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306651
N-(2-cyclopentyloxyethyl)-3-nitropyridin-2-amine
CID 55031819
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 62350491
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyridin-2-amine
CID 28557215
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitropyridin-2-amine
CID 60504549
2-[2-[(3-nitro-2-pyridinyl)amino]cyclopentyl]ethanol
CID 133496220
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine
CID 43081483
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitropyridin-2-amine
CID 115599538

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine (CID 126840196) is N-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine is O=[N+]([O-])c1cccnc1NCc1cn(C2CCC2)nn1.
What is the InChIKey of N-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine?
The InChIKey is REQQMVYSNBCQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c19-18(20)11-5-2-6-13-12(11)14-7-9-8-17(16-15-9)10-3-1-4-10/h2,5-6,8,10H,1,3-4,7H2,(H,13,14).
What are the key properties of N-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine?
N-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine has a molecular weight of 274.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclobutyltriazol-4-yl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 126840196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).